# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 11:50:51 2021
#   Inital geometry file: a 169 line input string
#   Ligand name: 2-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 BA1  BA1  '2-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid'  ligand  66  40  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BA1
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 BA1  C1'   C  C     0   0.531  11.2918  41.5900  18.3502
 BA1  C2'   C  CR6   0  -0.059  12.5933  41.2586  17.7088
 BA1  C3'   C  CR16  0  -0.259  12.9652  41.9547  16.5590
 BA1  C4'   C  CR16  0  -0.327  14.1644  41.6968  15.9239
 BA1  C5'   C  CR6   0   0.361  15.0378  40.7429  16.4478
 BA1  O5'   O  OH1   0  -0.623  16.1961  40.5325  15.8024
 BA1  C6'   C  CR16  0  -0.372  14.6871  40.0540  17.6068
 BA1  C7'   C  CR16  0  -0.276  13.4740  40.3103  18.2236
 BA1  O1'   O  O     0  -0.490  10.8009  42.7067  18.2454
 BA1  N1'   N  NH1   0  -0.654  10.7056  40.5865  19.0340
 BA1  N1    N  NH1   0  -0.579   8.5481  40.6151  22.0406
 BA1  C2    C  CH2   0  -0.320   9.4235  40.0209  21.0560
 BA1  C3    C  CH1   0  -0.106   9.4052  40.6887  19.6643
 BA1  C4    C  CH1   0   0.032   8.3257  40.1342  18.7282
 BA1  C5    C  CH2   0  -0.475   6.9767  39.8565  19.3776
 BA1  C6    C  CH2   0  -0.459   6.5374  40.8131  20.4850
 BA1  C7    C  CH2   0  -0.307   7.1219  40.4417  21.8502
 BA1  OAC   O  O2    0  -0.466   8.1117  41.1143  17.6902
 BA1  C1B   C  C     0   0.620   8.7296  41.0206  16.5291
 BA1  OBC   O  O     0  -0.439   9.4770  40.1310  16.2066
 BA1  C2B   C  CR6   0  -0.043   8.3846  42.1560  15.6221
 BA1  C3B   C  CR16  0  -0.405   9.1696  42.3400  14.4981
 BA1  C4B   C  CR6   0   0.418   8.8734  43.3736  13.6143
 BA1  O4'   O  OH1   0  -0.625   9.6611  43.5188  12.5564
 BA1  C5B   C  CR6   0  -0.238   7.7651  44.2271  13.8436
 BA1  C6B   C  CR6   0   0.381   6.9777  43.9958  14.9911
 BA1  O6'   O  OH1   0  -0.607   5.9152  44.7753  15.1978
 BA1  C7B   C  CR16  0  -0.456   7.2957  42.9796  15.8813
 BA1  C8'   C  C     0   0.426   7.4864  45.2872  12.8754
 BA1  O8'   O  O     0  -0.446   8.2010  45.4503  11.8893
 BA1  C9'   C  CR6   0  -0.086   6.4057  46.3042  13.0870
 BA1  CXU   C  CR6   0   0.373   6.7635  47.4612  13.7728
 BA1  OXU   O  OH1   0  -0.621   8.0101  47.5103  14.2750
 BA1  CX4   C  CR16  0  -0.370   5.8443  48.4940  13.9206
 BA1  CXE   C  CR16  0  -0.234   4.5724  48.3688  13.3868
 BA1  CXO   C  CR16  0  -0.300   4.2031  47.2202  12.7065
 BA1  CXY   C  CR6   0  -0.049   5.1233  46.1865  12.5573
 BA1  CX8   C  C     0   0.528   4.7688  44.9145  11.8860
 BA1  OX8   O  OH1   0  -0.588   3.5397  44.8974  11.4001
 BA1  OXI   O  O     0  -0.433   5.5323  43.9814  11.8008
 BA1  H3'   H  HCR6  0   0.257  12.3014  42.7016  16.1436
 BA1  H4'   H  HCR6  0   0.270  14.4323  42.2326  15.0221
 BA1  HO5'  H  HOH1  0   0.478  16.7215  39.8641  16.2571
 BA1  H6'   H  HCR6  0   0.278  15.3627  39.3222  18.0346
 BA1  H7'   H  HCR6  0   0.263  13.2387  39.7734  19.1343
 BA1  HN1'  H  HNH1  0   0.403  11.0724  39.6551  18.9119
 BA1  HN1   H  HNH1  0   0.346   8.7638  41.6002  22.1277
 BA1  H21   H  HCH2  0   0.250  10.4472  40.0926  21.4301
 BA1  H22   H  HCH2  0   0.236   9.2017  38.9518  20.9765
 BA1  H3    H  HCH1  0   0.265   9.2150  41.7533  19.8169
 BA1  H4    H  HCH1  0   0.259   8.6866  39.2076  18.2743
 BA1  H51   H  HCH2  0   0.260   6.2312  39.8231  18.5803
 BA1  H52   H  HCH2  0   0.240   7.0076  38.8423  19.7858
 BA1  H61   H  HCH2  0   0.228   6.7762  41.8522  20.2362
 BA1  H62   H  HCH2  0   0.239   5.4488  40.7660  20.5689
 BA1  H71   H  HCH2  0   0.215   6.8713  39.3938  22.0499
 BA1  H72   H  HCH2  0   0.236   6.6240  41.0273  22.6258
 BA1  H3B   H  HCR6  0   0.268  10.0141  41.6949  14.2972
 BA1  HO4'  H  HOH1  0   0.482   9.3095  44.2777  12.0300
 BA1  HO6'  H  HOH1  0   0.485   5.4633  44.5188  16.0109
 BA1  H7B   H  HCR6  0   0.280   6.6773  42.8321  16.7572
 BA1  H2OA  H  HOH1  0   0.483   8.1541  48.3356  14.7521
 BA1  H112  H  HCR6  0   0.285   6.1246  49.3954  14.4534
 BA1  H122  H  HCR6  0   0.274   3.8626  49.1759  13.5065
 BA1  H132  H  HCR6  0   0.269   3.2052  47.1372  12.3010
 BA1  H2OF  H  HOH1  0   0.492   3.3611  44.0428  10.9798

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 BA1  C1'  C2'   single    1.488  0.020  1.488
 BA1  C1'  O1'   double    1.224  0.020  1.224
 BA1  C1'  N1'   single    1.348  0.020  1.348
 BA1  C2'  C3'   aromatic  1.395  0.020  1.395
 BA1  C2'  C7'   aromatic  1.393  0.020  1.393
 BA1  C3'  C4'   aromatic  1.381  0.020  1.381
 BA1  C3'  H3'   single    0.930  0.020  1.080
 BA1  C4'  C5'   aromatic  1.395  0.020  1.395
 BA1  C4'  H4'   single    0.930  0.020  1.080
 BA1  C5'  O5'   single    1.343  0.020  1.343
 BA1  C5'  C6'   aromatic  1.393  0.020  1.393
 BA1  O5'  HO5'  single    0.850  0.020  0.980
 BA1  C6'  C7'   aromatic  1.385  0.020  1.385
 BA1  C6'  H6'   single    0.930  0.020  1.080
 BA1  C7'  H7'   single    0.930  0.020  1.080
 BA1  N1'  C3    single    1.449  0.020  1.449
 BA1  N1'  HN1'  single    0.860  0.020  1.020
 BA1  N1   C2    single    1.445  0.020  1.445
 BA1  N1   C7    single    1.449  0.020  1.449
 BA1  N1   HN1   single    0.890  0.020  1.040
 BA1  C2   C3    single    1.544  0.020  1.544
 BA1  C2   H21   single    0.970  0.020  1.090
 BA1  C2   H22   single    0.970  0.020  1.090
 BA1  C3   C4    single    1.533  0.020  1.533
 BA1  C3   H3    single    0.970  0.020  1.090
 BA1  C4   C5    single    1.523  0.020  1.523
 BA1  C4   OAC   single    1.444  0.020  1.444
 BA1  C4   H4    single    0.970  0.020  1.090
 BA1  C5   C6    single    1.528  0.020  1.528
 BA1  C5   H51   single    0.970  0.020  1.090
 BA1  C5   H52   single    0.970  0.020  1.090
 BA1  C6   C7    single    1.531  0.020  1.531
 BA1  C6   H61   single    0.970  0.020  1.090
 BA1  C6   H62   single    0.970  0.020  1.090
 BA1  C7   H71   single    0.970  0.020  1.090
 BA1  C7   H72   single    0.970  0.020  1.090
 BA1  OAC  C1B   single    1.319  0.020  1.319
 BA1  C1B  OBC   double    1.206  0.020  1.206
 BA1  C1B  C2B   single    1.494  0.020  1.494
 BA1  C2B  C3B   aromatic  1.383  0.020  1.383
 BA1  C2B  C7B   aromatic  1.390  0.020  1.390
 BA1  C3B  C4B   aromatic  1.392  0.020  1.392
 BA1  C3B  H3B   single    0.930  0.020  1.080
 BA1  C4B  O4'   single    1.327  0.020  1.327
 BA1  C4B  C5B   aromatic  1.418  0.020  1.418
 BA1  O4'  HO4'  single    0.850  0.020  0.980
 BA1  C5B  C6B   aromatic  1.411  0.020  1.411
 BA1  C5B  C8'   single    1.462  0.020  1.462
 BA1  C6B  O6'   single    1.334  0.020  1.334
 BA1  C6B  C7B   aromatic  1.388  0.020  1.388
 BA1  O6'  HO6'  single    0.850  0.020  0.980
 BA1  C7B  H7B   single    0.930  0.020  1.080
 BA1  C8'  O8'   double    1.229  0.020  1.229
 BA1  C8'  C9'   single    1.499  0.020  1.499
 BA1  C9'  CXU   aromatic  1.392  0.020  1.392
 BA1  C9'  CXY   aromatic  1.392  0.020  1.392
 BA1  CXU  OXU   single    1.345  0.020  1.345
 BA1  CXU  CX4   aromatic  1.391  0.020  1.391
 BA1  OXU  H2OA  single    0.850  0.020  0.980
 BA1  CX4  CXE   aromatic  1.385  0.020  1.385
 BA1  CX4  H112  single    0.930  0.020  1.080
 BA1  CXE  CXO   aromatic  1.385  0.020  1.385
 BA1  CXE  H122  single    0.930  0.020  1.080
 BA1  CXO  CXY   aromatic  1.392  0.020  1.392
 BA1  CXO  H132  single    0.930  0.020  1.080
 BA1  CXY  CX8   single    1.481  0.020  1.481
 BA1  CX8  OX8   single    1.322  0.020  1.322
 BA1  CX8  OXI   double    1.209  0.020  1.209
 BA1  OX8  H2OF  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 BA1  N1'   C1'  O1'  123.22  3.000
 BA1  N1'   C1'  C2'  115.66  3.000
 BA1  O1'   C1'  C2'  121.12  3.000
 BA1  C7'   C2'  C3'  118.42  3.000
 BA1  C7'   C2'  C1'  123.05  3.000
 BA1  C3'   C2'  C1'  118.51  3.000
 BA1  H3'   C3'  C4'  119.01  3.000
 BA1  H3'   C3'  C2'  119.83  3.000
 BA1  C4'   C3'  C2'  121.16  3.000
 BA1  H4'   C4'  C5'  119.74  3.000
 BA1  H4'   C4'  C3'  120.36  3.000
 BA1  C5'   C4'  C3'  119.90  3.000
 BA1  C6'   C5'  O5'  122.66  3.000
 BA1  C6'   C5'  C4'  119.52  3.000
 BA1  O5'   C5'  C4'  117.82  3.000
 BA1  HO5'  O5'  C5'  110.61  3.000
 BA1  H6'   C6'  C7'  119.68  3.000
 BA1  H6'   C6'  C5'  120.35  3.000
 BA1  C7'   C6'  C5'  119.97  3.000
 BA1  H7'   C7'  C6'  118.23  3.000
 BA1  H7'   C7'  C2'  120.73  3.000
 BA1  C6'   C7'  C2'  121.02  3.000
 BA1  HN1'  N1'  C3   116.38  3.000
 BA1  HN1'  N1'  C1'  117.90  3.000
 BA1  C3    N1'  C1'  123.94  3.000
 BA1  HN1   N1   C7   109.72  3.000
 BA1  HN1   N1   C2   109.25  3.000
 BA1  C7    N1   C2   117.22  3.000
 BA1  H22   C2   H21  106.19  3.000
 BA1  H22   C2   C3   110.77  3.000
 BA1  H21   C2   C3   106.95  3.000
 BA1  H22   C2   N1   109.16  3.000
 BA1  H21   C2   N1   107.90  3.000
 BA1  C3    C2   N1   115.41  3.000
 BA1  H3    C3   C4   108.38  3.000
 BA1  H3    C3   C2   107.33  3.000
 BA1  C4    C3   C2   113.73  3.000
 BA1  H3    C3   N1'  106.61  3.000
 BA1  C4    C3   N1'  109.94  3.000
 BA1  C2    C3   N1'  110.55  3.000
 BA1  H4    C4   OAC  109.02  3.000
 BA1  H4    C4   C5   108.37  3.000
 BA1  OAC   C4   C5   107.41  3.000
 BA1  H4    C4   C3   109.13  3.000
 BA1  OAC   C4   C3   107.33  3.000
 BA1  C5    C4   C3   115.43  3.000
 BA1  H52   C5   H51  105.27  3.000
 BA1  H52   C5   C6   108.55  3.000
 BA1  H51   C5   C6   110.62  3.000
 BA1  H52   C5   C4   107.65  3.000
 BA1  H51   C5   C4   107.40  3.000
 BA1  C6    C5   C4   116.72  3.000
 BA1  H62   C6   H61  106.00  3.000
 BA1  H62   C6   C7   107.54  3.000
 BA1  H61   C6   C7   110.47  3.000
 BA1  H62   C6   C5   108.37  3.000
 BA1  H61   C6   C5   111.52  3.000
 BA1  C7    C6   C5   112.63  3.000
 BA1  H72   C7   H71  106.21  3.000
 BA1  H72   C7   C6   109.22  3.000
 BA1  H71   C7   C6   107.89  3.000
 BA1  H72   C7   N1   106.93  3.000
 BA1  H71   C7   N1   108.39  3.000
 BA1  C6    C7   N1   117.64  3.000
 BA1  C1B   OAC  C4   121.03  3.000
 BA1  C2B   C1B  OBC  122.80  3.000
 BA1  C2B   C1B  OAC  111.86  3.000
 BA1  OBC   C1B  OAC  125.34  3.000
 BA1  C7B   C2B  C3B  121.16  3.000
 BA1  C7B   C2B  C1B  121.22  3.000
 BA1  C3B   C2B  C1B  117.61  3.000
 BA1  H3B   C3B  C4B  119.41  3.000
 BA1  H3B   C3B  C2B  120.98  3.000
 BA1  C4B   C3B  C2B  119.60  3.000
 BA1  C5B   C4B  O4'  121.81  3.000
 BA1  C5B   C4B  C3B  120.72  3.000
 BA1  O4'   C4B  C3B  117.47  3.000
 BA1  HO4'  O4'  C4B  107.32  3.000
 BA1  C8'   C5B  C6B  123.43  3.000
 BA1  C8'   C5B  C4B  118.58  3.000
 BA1  C6B   C5B  C4B  117.99  3.000
 BA1  C7B   C6B  O6'  120.73  3.000
 BA1  C7B   C6B  C5B  120.92  3.000
 BA1  O6'   C6B  C5B  118.35  3.000
 BA1  HO6'  O6'  C6B  110.38  3.000
 BA1  H7B   C7B  C6B  119.20  3.000
 BA1  H7B   C7B  C2B  121.19  3.000
 BA1  C6B   C7B  C2B  119.60  3.000
 BA1  C9'   C8'  O8'  116.26  3.000
 BA1  C9'   C8'  C5B  122.40  3.000
 BA1  O8'   C8'  C5B  121.11  3.000
 BA1  CXY   C9'  CXU  119.64  3.000
 BA1  CXY   C9'  C8'  123.57  3.000
 BA1  CXU   C9'  C8'  116.63  3.000
 BA1  CX4   CXU  OXU  123.09  3.000
 BA1  CX4   CXU  C9'  119.99  3.000
 BA1  OXU   CXU  C9'  116.92  3.000
 BA1  H2OA  OXU  CXU  110.76  3.000
 BA1  H112  CX4  CXE  120.14  3.000
 BA1  H112  CX4  CXU  119.93  3.000
 BA1  CXE   CX4  CXU  119.93  3.000
 BA1  H122  CXE  CXO  119.88  3.000
 BA1  H122  CXE  CX4  119.51  3.000
 BA1  CXO   CXE  CX4  120.60  3.000
 BA1  H132  CXO  CXY  120.89  3.000
 BA1  H132  CXO  CXE  119.63  3.000
 BA1  CXY   CXO  CXE  119.49  3.000
 BA1  CX8   CXY  CXO  121.87  3.000
 BA1  CX8   CXY  C9'  117.74  3.000
 BA1  CXO   CXY  C9'  120.35  3.000
 BA1  OXI   CX8  OX8  123.47  3.000
 BA1  OXI   CX8  CXY  122.93  3.000
 BA1  OX8   CX8  CXY  113.59  3.000
 BA1  H2OF  OX8  CX8  110.01  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 BA1  CONST_01  C5'   C4'  C3'  C2'     0.00   0.0  0
 BA1  CONST_02  C5'   C6'  C7'  C2'     0.00   0.0  0
 BA1  CONST_03  C6'   C7'  C2'  C3'     0.00   0.0  0
 BA1  CONST_04  C6'   C5'  C4'  C3'     0.00   0.0  0
 BA1  CONST_05  C7'   C2'  C3'  C4'     0.00   0.0  0
 BA1  CONST_06  C7'   C6'  C5'  C4'     0.00   0.0  0
 BA1  CONST_07  C5B   C4B  C3B  C2B     0.00   0.0  0
 BA1  CONST_08  C5B   C6B  C7B  C2B     0.00   0.0  0
 BA1  CONST_09  C6B   C7B  C2B  C3B     0.00   0.0  0
 BA1  CONST_10  C6B   C5B  C4B  C3B     0.00   0.0  0
 BA1  CONST_11  C7B   C2B  C3B  C4B     0.00   0.0  0
 BA1  CONST_12  C7B   C6B  C5B  C4B     0.00   0.0  0
 BA1  CONST_13  CXE   CX4  CXU  C9'     0.00   0.0  0
 BA1  CONST_14  CXE   CXO  CXY  C9'     0.00   0.0  0
 BA1  CONST_15  CXO   CXY  C9'  CXU     0.00   0.0  0
 BA1  CONST_16  CXO   CXE  CX4  CXU     0.00   0.0  0
 BA1  CONST_17  CXY   C9'  CXU  CX4     0.00   0.0  0
 BA1  CONST_18  CXY   CXO  CXE  CX4     0.00   0.0  0
 BA1  CONST_19  C4'   C3'  C2'  C1'   180.00   0.0  0
 BA1  CONST_20  C6'   C7'  C2'  C1'   180.00   0.0  0
 BA1  CONST_21  O5'   C5'  C4'  C3'   180.00   0.0  0
 BA1  CONST_22  C7'   C6'  C5'  O5'   180.00   0.0  0
 BA1  CONST_23  C4B   C3B  C2B  C1B   180.00   0.0  0
 BA1  CONST_24  C6B   C7B  C2B  C1B   180.00   0.0  0
 BA1  CONST_25  O4'   C4B  C3B  C2B   180.00   0.0  0
 BA1  CONST_26  O6'   C6B  C7B  C2B   180.00   0.0  0
 BA1  CONST_27  C8'   C5B  C4B  C3B   180.00   0.0  0
 BA1  CONST_28  O6'   C6B  C5B  C4B   180.00   0.0  0
 BA1  CONST_29  C6B   C5B  C4B  O4'   180.00   0.0  0
 BA1  CONST_30  C8'   C5B  C6B  C7B   180.00   0.0  0
 BA1  CONST_31  CX4   CXU  C9'  C8'   180.00   0.0  0
 BA1  CONST_32  CXO   CXY  C9'  C8'   180.00   0.0  0
 BA1  CONST_33  CX8   CXY  C9'  CXU   180.00   0.0  0
 BA1  CONST_34  CXY   C9'  CXU  OXU   180.00   0.0  0
 BA1  CONST_35  CXE   CX4  CXU  OXU   180.00   0.0  0
 BA1  CONST_36  CX8   CXY  CXO  CXE   180.00   0.0  0
 BA1  CONST_37  H4'   C4'  C3'  C2'   180.00   0.0  0
 BA1  CONST_38  H6'   C6'  C7'  C2'   180.00   0.0  0
 BA1  CONST_39  H7'   C7'  C2'  C3'   180.00   0.0  0
 BA1  CONST_40  H3'   C3'  C4'  C5'   180.00   0.0  0
 BA1  CONST_41  H7B   C7B  C2B  C3B   180.00   0.0  0
 BA1  CONST_42  H3B   C3B  C4B  C5B   180.00   0.0  0
 BA1  CONST_43  H112  CX4  CXU  C9'   180.00   0.0  0
 BA1  CONST_44  H132  CXO  CXY  C9'   180.00   0.0  0
 BA1  CONST_45  H122  CXE  CX4  CXU   180.00   0.0  0
 BA1  CONST_46  C3    N1'  C1'  C2'   180.00   0.0  0
 BA1  CONST_47  C3    N1'  C1'  O1'     0.00   0.0  0
 BA1  CONST_48  HN1'  N1'  C1'  C2'     0.00   0.0  0
 BA1  CONST_49  H2OF  OX8  CX8  CXY   180.00   0.0  0
 BA1  Var_01    C9'   C8'  C5B  C4B  -175.05  30.0  2
 BA1  Var_02    CXU   C9'  C8'  C5B    89.03  30.0  2
 BA1  Var_03    O1'   C1'  C2'  C3'   -27.78  30.0  2
 BA1  Var_04    C2B   C1B  OAC  C4   -178.66  30.0  3
 BA1  Var_05    C3B   C2B  C1B  OAC   166.42  30.0  2
 BA1  Var_06    OX8   CX8  CXY  C9'  -179.23  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BA1  chir_01  C3  N1'  C2  C4  positiv
 BA1  chir_02  C4  OAC  C5  C3  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BA1  plan-1  C1'   0.020
 BA1  plan-1  C2'   0.020
 BA1  plan-1  C3'   0.020
 BA1  plan-1  C4'   0.020
 BA1  plan-1  C5'   0.020
 BA1  plan-1  O5'   0.020
 BA1  plan-1  C6'   0.020
 BA1  plan-1  C7'   0.020
 BA1  plan-1  H3'   0.020
 BA1  plan-1  H4'   0.020
 BA1  plan-1  H6'   0.020
 BA1  plan-1  H7'   0.020
 BA1  plan-2  C1B   0.020
 BA1  plan-2  C2B   0.020
 BA1  plan-2  C3B   0.020
 BA1  plan-2  C4B   0.020
 BA1  plan-2  O4'   0.020
 BA1  plan-2  C5B   0.020
 BA1  plan-2  C6B   0.020
 BA1  plan-2  O6'   0.020
 BA1  plan-2  C7B   0.020
 BA1  plan-2  C8'   0.020
 BA1  plan-2  H3B   0.020
 BA1  plan-2  H7B   0.020
 BA1  plan-3  C8'   0.020
 BA1  plan-3  C9'   0.020
 BA1  plan-3  CXU   0.020
 BA1  plan-3  OXU   0.020
 BA1  plan-3  CX4   0.020
 BA1  plan-3  CXE   0.020
 BA1  plan-3  CXO   0.020
 BA1  plan-3  CXY   0.020
 BA1  plan-3  CX8   0.020
 BA1  plan-3  H112  0.020
 BA1  plan-3  H122  0.020
 BA1  plan-3  H132  0.020
 BA1  plan-4  C1'   0.020
 BA1  plan-4  C2'   0.020
 BA1  plan-4  O1'   0.020
 BA1  plan-4  N1'   0.020
 BA1  plan-4  C3    0.020
 BA1  plan-4  HN1'  0.020
 BA1  plan-5  C5B   0.020
 BA1  plan-5  C8'   0.020
 BA1  plan-5  O8'   0.020
 BA1  plan-5  C9'   0.020
 BA1  plan-6  CXY   0.020
 BA1  plan-6  CX8   0.020
 BA1  plan-6  OX8   0.020
 BA1  plan-6  OXI   0.020
 BA1  plan-6  H2OF  0.020
 BA1  plan-7  OAC   0.020
 BA1  plan-7  C1B   0.020
 BA1  plan-7  OBC   0.020
 BA1  plan-7  C2B   0.020

